Metabolite ENB579b

Name
ENB579b
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 578.665
Monoisotopic: 578.281695369
Chemical Formula
C31H36F2N6O3
InChI Key
UMNQRIQWJLVQPN-UHFFFAOYSA-N
InChI
InChI=1S/C31H36F2N6O3/c1-39(41)10-8-38(9-11-39)25-3-4-26(29(19-25)34-24-6-12-42-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,31,34,40H,6-14H2,1H3,(H2,35,36,37)
IUPAC Name
4-{4-[({5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}amino)(hydroxy)methyl]-3-[(oxan-4-yl)amino]phenyl}-1-methylpiperazin-1-ium-1-olate
SMILES
C[N+]1([O-])CCN(CC1)C1=CC=C(C(O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-229.19289
predicted
DeepCCS 1.0 (2019)
[M+H]+231.38115
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.29427
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 mg/mLALOGPS
logP2.93ALOGPS
logP3.37Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.13Chemaxon
pKa (Strongest Basic)4.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area108.5 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity163.59 m3·mol-1Chemaxon
Polarizability61.01 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon